Molecule

ID:34158

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O
Molecular Mass
165.19244
Exact Mass
165.09021199
Charge
0
InChI
InChI=1S/C8H11N3O/c1-3-4-6-5(2)10-8(9)11-7(6)12/h3H,1,4H2,2H3,(H3,9,10,11,12)
InChIKey
GHNPMIYKCHMCDS-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(C)nc(nc1O)N
Isomeric Smiles
c1(nc(nc(c1CC=C)C)N)O
Calculated Properties
JChem
Acid pKa
12.995355
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4200146
LogD (pH = 7.4)
1.4204179
Log P
1.4204286
Molar Refractivity
48.5419
Polarizability
17.33704
Polar Surface Area
72.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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